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Information card for entry 4327398
Preview
| Coordinates | 4327398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C112 H76 F18 K2 N20 O24 Pd2 |
|---|---|
| Calculated formula | C112 H76 F18 K2 N20 O24 Pd2 |
| SMILES | [Pd]123[n]4cc(ccc4)NC(=O)c4cc(ccc4)C4Nc5c[n]([Pd]6([n]7cc(ccc7)NC(=O)c7cc(C(Nc8c[n]2ccc8)=[O][K]2([O]=C(Nc9c[n]1ccc9)c1cc(ccc1)C(=O)Nc1c[n]6ccc1)([O]=C(O2)C(F)(F)F)([OH2])OC(=O)C(F)(F)F)ccc7)[n]1cc(ccc1)NC(=[O][K]1(OC(=O)C(F)(F)F)([O]=4)(OC(=[O]1)C(F)(F)F)[OH2])c1cc(C(=O)Nc2c[n]3ccc2)ccc1)ccc5.O=C([O-])C(F)(F)F.N#Cc1ccccc1.N#Cc1ccccc1.O.[O-]C(=O)C(F)(F)F.N#Cc1ccccc1.N#Cc1ccccc1.O |
| Title of publication | Macrocyclic and Lantern Complexes of Palladium(II) with Bis(amidopyridine) Ligands: Synthesis, Structure, and Host-Guest Chemistry |
| Authors of publication | Nancy L. S. Yue; Dana J. Eisler; Michael C. Jennings; Richard J. Puddephatt |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 7671 - 7681 |
| a | 13.2979 ± 0.0001 Å |
| b | 16.0953 ± 0.0002 Å |
| c | 26.9359 ± 0.0003 Å |
| α | 90° |
| β | 91.374 ± 0.001° |
| γ | 90° |
| Cell volume | 5763.53 ± 0.11 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1505 |
| Weighted residual factors for all reflections included in the refinement | 0.1657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179376 (current) | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/73. |
4327398.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4327398.cif |
| 61169 | 2012-06-25 | cif/ Adding structures of 4327398 via cif-deposit CGI script. |
4327398.cif |
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Users of the data should acknowledge the original authors of the
structural data.